GENERAL INFO

Title: 000015058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1034.98168683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9053 -1.7613 0.2788 2.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5650 -77.8657 -101.2973 -9.6561 4.1406 0.8515

JOB |

Energies

Energy Value Units
SCF Done: -1034.98169256 Eh
Zero-point correction 0.245541 Eh
Thermal correction to Energy 0.260407 Eh
Thermal correction to Enthalpy 0.261351 Eh
Thermal correction to Gibbs Free Energy 0.202607 Eh
Sum of electronic and zero-point Energies -1034.736152 Eh
Sum of electronic and thermal Energies -1034.721286 Eh
Sum of electronic and thermal Enthalpies -1034.720342 Eh
Sum of electronic and thermal Free Energies -1034.779086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9529 1.6754 0.4369 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7338 -79.7132 -98.2300 9.1940 -0.2181 7.2224

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